2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 216866
• 分子式: C25H23N3O6
• 平均质量: 461.46662
• 单一同位素质量: 461.15868547
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCOC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C25H23N3O6/c1-31-11-10-26-20(29)13-34-14-4-6-18-17(12-14)15-8-9-27-22-16-5-7-19(32-2)24(33-3)21(16)25(30)28(18)23(15)22/h4-9,12H,10-11,13H2,1-3H3,(H,26,29)
• InChIKey: ULDKLWHHZDBLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-methoxyethyl)acetamide

登记号

• PubChem SID: 164272776
• PubChem CID: 16407046

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 1.4786907
• LogD (pH = 7.4): 1.4817154
• Log P: 1.4817542
• 摩尔折射率: 123.1989 cm^3
• 极化性: 51.0703 Å^3
• 极化表面积: 100.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.869498
• 质子受体: 7

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds